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  1. Third-Parties
  2. MatprojStructure
  3. mp-6980

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-6980
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Sc', 'Cu', 'S']
  • Chemical System: Cu-S-Sc
  • Density: 3.911385050972925
  • Atomic Density: 0.05457834783561641
  • Unit Cell Volume: 73.28913678456394
  • Molar Volume: 11.033937447388446
  • Full Formula: Sc1 Cu1 S2
  • Reduced Formula: ScCuS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -24.83808382
  • Final energy per atom: -6.209520955
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.